656583 -OEChem-08301812073D 51 55 0 1 0 0 0 0 0999 V2000 2.0073 -1.6633 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 1.5755 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3111 -0.8375 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 2.6830 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 0.0882 -0.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5501 -1.3659 -0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3356 0.2536 0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3075 -0.8314 -0.3328 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6907 -0.6241 0.2924 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2773 0.7688 -0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0094 -1.6586 0.2251 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6419 -2.4364 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -2.2491 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 1.6874 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 1.8221 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 1.0685 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 -1.5767 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 0.6187 0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2043 0.3900 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -0.8065 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 -0.5416 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 1.0771 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 0.7448 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 1.8136 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 0.0633 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -0.7155 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -0.7168 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -2.6251 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -3.4330 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -2.4082 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 -2.9961 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -2.4432 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 2.0110 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 2.3934 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 1.7123 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 2.8333 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 1.0618 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 2.0938 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 -2.5273 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 -1.8017 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 0.6986 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 0.1465 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -0.1920 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 1.4479 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8245 -0.8206 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 -1.2772 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 1.0330 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 0.3818 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 2.0869 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 1.3862 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -1.8056 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 3 21 1 0 0 0 0 3 51 1 0 0 0 0 4 24 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 23 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB01108 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KVJXBPDAXMEYOA-CXANFOAXSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]23O[C@@H]2C(O)=C(C[C@]13C)C#N > InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1 > KVJXBPDAXMEYOA-CXANFOAXSA-N > C20H27NO3 > 329.4333 > 329.199093735 > 4 > 51 > 36.80893647467444 > 1 > 2 > 0 > 1 > (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile > 2.41 > 2.300783866666666 > -3.75 > 0 > 5 > -1 > 19.3777053517066 > 5.231169871976814 > -0.8838175253814861 > 76.78 > 90.17459999999998 > 0 > 1 > 5.92e-02 g/l > (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile > 0 $$$$